ChemSpider 2D Image | Ethyl 4-{[(2,4-dioxo-1,5-dioxaspiro[5.5]undec-3-ylidene)methyl]amino}benzoate | C19H21NO6

Ethyl 4-{[(2,4-dioxo-1,5-dioxaspiro[5.5]undec-3-ylidene)methyl]amino}benzoate

  • Molecular FormulaC19H21NO6
  • Average mass359.373 Da
  • Monoisotopic mass359.136902 Da
  • ChemSpider ID1076111

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-{[(2,4-Dioxo-1,5-dioxaspiro[5.5]undéc-3-ylidène)méthyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2,4-dioxo-1,5-dioxaspiro[5.5]undec-3-ylidene)methyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(2,4-dioxo-1,5-dioxaspiro[5.5]undec-3-ylidene)methyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(2,4-dioxo-1,5-dioxaspiro[5.5]undec-3-yliden)methyl]amino}benzoat [German] [ACD/IUPAC Name]
370852-01-0 [RN]
4-[(2,4-Dioxo-1,5-dioxa-spiro[5.5]undec-3-ylidenemethyl)-amino]-benzoic acid ethyl ester
AC1LP7H1
AGN-PC-0K31BO
CHEMBL3209406
ethyl 4-(((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl)amino)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000534064 [DBID]
SMR000141502 [DBID]
ZINC01102105 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 590.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 310.8±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 91.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 55.06
    ACD/KOC (pH 5.5): 613.37
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 55.06
    ACD/KOC (pH 7.4): 613.37
    Polar Surface Area: 91 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 54.7±5.0 dyne/cm
    Molar Volume: 275.3±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-011  (Modified Grain method)
    Subcooled liquid VP: 4.45E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0008136
       log Kow used: 7.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.517 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.063E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.99  (KowWin est)
  Log Kaw used:  -11.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6813
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7543  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7716
   Biowin6 (MITI Non-Linear Model):   0.6905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3693
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.93E-007 Pa (4.45E-009 mm Hg)
  Log Koa (Koawin est  ): 19.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06 
       Octanol/air (Koa) model:  6.92E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9039 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.441 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5828
      Log Koc:  3.766 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.452 (BCF = 2828)
       log Kow used: 7.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.307E+010  hours   (5.447E+008 days)
    Half-Life from Model Lake : 1.426E+011  hours   (5.942E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.26e-005       8.41         1000       
   Water     1.6             900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  58.2            8.1e+003     0          
     Persistence Time: 4.09e+003 hr

    Click to predict properties on the Chemicalize site


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